Diffraction Structure — Charge-Transfer-Induced Electrical Conductivity in a Tetrathiafulvalene-Based Metal-Organic Framework

Measurement evidence

Diffraction Structure

Charge-Transfer-Induced Electrical Conductivity in a Tetrathiafulvalene-Based Metal-Organic Framework · Ukaj D., Bunzen H., Berger J. et al. · Chemistry of Materials · 2021 · 2532-2542

15 measurement groups · 15 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

(TCNE)xCd2TTFTB series, samples 7-10 · Powder

PXRD of activated Cd2TTFTB and samples 7-10; comparison to activated host and Pawley profile fitting discussed.

Geometry: Capillary powder diffraction
Context: guest_loaded
Measurement source: p004 / 2535 · Results and Discussion · Figure 2b

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Cd-series (100) reflection after TCNE infiltration	Very weak to no diffraction at the 2theta position of the (100) reflection	—	—	Caption Qualitative	p004 / 2535 · Figure 2 caption · Figure 2b

PXRD Pawley profile fit

X-ray diffraction and scattering

10: (TCNE)0.60@Cd2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p015 · Supporting Information · Figure S14

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 10	r_wp=2.40	2.4 percent	—	Visual Estimate Rounded Reported	p015 · Supporting Information · Figure S14

PXRD Pawley profile fit

X-ray diffraction and scattering

1: (TCNE)0.38@Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p005 · Supporting Information · Figure S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 1	r_wp=4.86	4.86 percent	—	Visual Estimate Rounded Reported	p005 · Supporting Information · Figure S4

PXRD Pawley profile fit

X-ray diffraction and scattering

2: (TCNE)0.81@Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p006 · Supporting Information · Figure S5

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 2	r_wp=4.89	4.89 percent	—	Visual Estimate Rounded Reported	p006 · Supporting Information · Figure S5

PXRD Pawley profile fit

X-ray diffraction and scattering

3: (TCNE)0.46@Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p007 · Supporting Information · Figure S6

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 3	r_wp=4.75	4.75 percent	—	Visual Estimate Rounded Reported	p007 · Supporting Information · Figure S6

PXRD Pawley profile fit

X-ray diffraction and scattering

4: (TCNE)0.86@Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p008 · Supporting Information · Figure S7

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 4	r_wp=4.79	4.79 percent	—	Visual Estimate Rounded Reported	p008 · Supporting Information · Figure S7

PXRD Pawley profile fit

X-ray diffraction and scattering

5: (TCNE)0.50@Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p009 · Supporting Information · Figure S8

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 5	r_wp=4.53	4.53 percent	—	Visual Estimate Rounded Reported	p009 · Supporting Information · Figure S8

PXRD Pawley profile fit

X-ray diffraction and scattering

6: (TCNE)0.82@Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p010 · Supporting Information · Figure S9

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 6	r_wp=4.72	4.72 percent	—	Visual Estimate Rounded Reported	p010 · Supporting Information · Figure S9

PXRD Pawley profile fit

X-ray diffraction and scattering

7: (TCNE)0.47@Cd2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p012 · Supporting Information · Figure S11

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 7	r_wp=5.86	5.86 percent	—	Visual Estimate Rounded Reported	p012 · Supporting Information · Figure S11

PXRD Pawley profile fit

X-ray diffraction and scattering

8: (TCNE)0.58@Cd2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p013 · Supporting Information · Figure S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 8	r_wp=5.56	5.56 percent	—	Visual Estimate Rounded Reported	p013 · Supporting Information · Figure S12

PXRD Pawley profile fit

X-ray diffraction and scattering

9: (TCNE)0.47@Cd2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p014 · Supporting Information · Figure S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, 9	r_wp=2.44	2.44 percent	—	Visual Estimate Rounded Reported	p014 · Supporting Information · Figure S13

PXRD Pawley profile fit

X-ray diffraction and scattering

activated Cd2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p011 · Supporting Information · Figure S10

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, Cd2TTFTB activated	r_wp=2.53	2.53 percent	—	Visual Estimate Rounded Reported	p011 · Supporting Information · Figure S10

PXRD Pawley profile fit

X-ray diffraction and scattering

activated Zn2TTFTB · Powder

Observed PXRD diffractogram fitted with calculated pattern; r_wp reported in figure legend.

Context: host framework / TCNE-infiltrated sample
Measurement source: p004 · Supporting Information · Figure S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pawley profile fit weighted r_wp, Zn2TTFTB activated	r_wp=4.69	4.69 percent	—	Visual Estimate Rounded Reported	p004 · Supporting Information · Figure S3

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

activated Zn2TTFTB · Powder

2theta range 5-50 deg, step 0.01 deg; PANalytical Empyrean with Cu Kalpha1 radiation, 45 kV, 40 mA; samples in 0.7 mm borosilicate capillaries in capillary spinner.

Geometry: Capillary powder diffraction
Context: pristine_control
Measurement source: p009 / 2540 · Experimental Section - Powder X-ray Diffraction

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
PXRD phase purity of pristine hosts	Successful synthesis of polycrystalline and phase-pure Zn2TTFTB and Cd2TTFTB confirmed by PXRD	—	—	Text Qualitative	p003 / 2534 · Results and Discussion · Figures S1-S2 cited

Powder X-ray diffraction (PXRD)

X-ray diffraction and scattering

(TCNE)xZn2TTFTB series, samples 1-6 · Powder

PXRD of activated Zn2TTFTB and samples 1-6; comparison to activated host and Pawley profile fitting discussed.

Geometry: Capillary powder diffraction
Context: guest_loaded
Measurement source: p004 / 2535 · Results and Discussion · Figure 2a

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Framework retention after TCNE loading, Zn series	No large changes versus activated M2TTFTB; host structure maintained during VPI	—	—	Text Qualitative	p003 / 2534 · Results and Discussion · Figure 2a